4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C13H10F6N2O2 — CID 125265364

IUPAC4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](CO)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H10F6N2O2/c14-12(15,16)10-3-8(2-1-7(10)4-20)21-5-9(6-22)23-11(21)13(17,18)19/h1-3,9,11,22H,5-6H2/t9-,11+/m0/s1
InChIKeyZOAYOQNLQBTGPF-GXSJLCMTSA-N
MW340.22 g/mol
LogP2.66
Rot. Bonds2

About 4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 125265364) has the molecular formula C13H10F6N2O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID125265364
Molecular FormulaC13H10F6N2O2
Molecular Weight340.22 g/mol
Exact Mass340.06
IUPAC Name4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](CO)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H10F6N2O2/c14-12(15,16)10-3-8(2-1-7(10)4-20)21-5-9(6-22)23-11(21)13(17,18)19/h1-3,9,11,22H,5-6H2/t9-,11+/m0/s1
InChIKeyZOAYOQNLQBTGPF-GXSJLCMTSA-N
XLogP2.66
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 125265364) is 4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C[C@@H](CO)O[C@@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZOAYOQNLQBTGPF-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H10F6N2O2/c14-12(15,16)10-3-8(2-1-7(10)4-20)21-5-9(6-22)23-11(21)13(17,18)19/h1-3,9,11,22H,5-6H2/t9-,11+/m0/s1.
What are the key properties of 4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 340.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 125265364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).